Paul L. A. Popelier

The University of Manchester

United Kingdom

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Articles (20)

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2025

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2022

Collaborators (4)

Luis R. Domingo

Full Professor

University of Valencia

SPAIN

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Mar Ríos-Gutiérrez

Assistant Professor

University of Valencia

SPAIN

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Angel Martín Pendás

Professor

University of Oviedo

SPAIN

View details

Jonathan Skelton

The University of Manchester

UNITED KINGDOM

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Paul L. A. Popelier

Research Interests

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Articles (20)

Quantum mechanics and human dynamics

Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches

Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations

Modeling Many-Body Interactions in Water with Gaussian Process Regression

Toward Gaussian Process Regression Modeling of a Urea Force Field

Transferability of Buckingham Parameters for Short-range Repulsion between Topological Atoms

Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study

Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX

Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations

A combined BET and IQA–REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

Toward a simple yet efficient cost function for the optimization of Gaussian process regression model hyperparameters

Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions

How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments

Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants

FEREBUS: a high-performance modern Gaussian process regression engine

Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia

Binding Energy Partition of Promising IRAK‐4 Inhibitor (Zimlovisertib) for the Treatment of COVID‐19 Pneumonia

Collaborators (4)

Luis R. Domingo

Mar Ríos-Gutiérrez

Angel Martín Pendás

Jonathan Skelton

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